3-acetyloxypropylphosphonic acid;methanamine;(3Z,5E,7Z)-6-methyl-5-[(Z)-prop-1-enyl]nona-1,3,5,7-tetraene

C19H34NO5P — CID 145423658

IUPAC3-acetyloxypropylphosphonic acid;methanamine;(3Z,5E,7Z)-6-methyl-5-[(Z)-prop-1-enyl]nona-1,3,5,7-tetraene
SMILESC=C/C=C\C(\C=C/C)=C(C)\C=C/C.CC(=O)OCCCP(=O)(O)O.CN
InChIInChI=1S/C13H18.C5H11O5P.CH5N/c1-5-8-11-13(10-7-3)12(4)9-6-2;1-5(6)10-3-2-4-11(7,8)9;1-2/h5-11H,1H2,2-4H3;2-4H2,1H3,(H2,7,8,9);2H2,1H3/b9-6-,10-7-,11-8-,13-12+;;
InChIKeyZQEBIJMUDSPSAF-QOQGUEPGSA-N
MW387.46 g/mol
LogP3.89
Rot. Bonds8

About 3-acetyloxypropylphosphonic acid;methanamine;(3Z,5E,7Z)-6-methyl-5-[(Z)-prop-1-enyl]nona-1,3,5,7-tetraene

3-acetyloxypropylphosphonic acid;methanamine;(3Z,5E,7Z)-6-methyl-5-[(Z)-prop-1-enyl]nona-1,3,5,7-tetraene (PubChem CID 145423658) has the molecular formula C19H34NO5P and a molecular weight of 387.46 g/mol. Its IUPAC name is 3-acetyloxypropylphosphonic acid;methanamine;(3Z,5E,7Z)-6-methyl-5-[(Z)-prop-1-enyl]nona-1,3,5,7-tetraene.

Molecular Properties

Compound Name3-acetyloxypropylphosphonic acid;methanamine;(3Z,5E,7Z)-6-methyl-5-[(Z)-prop-1-enyl]nona-1,3,5,7-tetraene
PubChem CID145423658
Molecular FormulaC19H34NO5P
Molecular Weight387.46 g/mol
Exact Mass387.22
IUPAC Name3-acetyloxypropylphosphonic acid;methanamine;(3Z,5E,7Z)-6-methyl-5-[(Z)-prop-1-enyl]nona-1,3,5,7-tetraene
SMILESC=C/C=C\C(\C=C/C)=C(C)\C=C/C.CC(=O)OCCCP(=O)(O)O.CN
InChIInChI=1S/C13H18.C5H11O5P.CH5N/c1-5-8-11-13(10-7-3)12(4)9-6-2;1-5(6)10-3-2-4-11(7,8)9;1-2/h5-11H,1H2,2-4H3;2-4H2,1H3,(H2,7,8,9);2H2,1H3/b9-6-,10-7-,11-8-,13-12+;;
InChIKeyZQEBIJMUDSPSAF-QOQGUEPGSA-N
XLogP3.89
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-acetyloxypropylphosphonic acid
CID 21412700
3-acetamidopropylphosphonic acid;buta-1,3-diene;(Z)-but-2-ene;methanamine
CID 145423626
ethane;methane;(3E,5Z)-3-methyl-4-[(Z)-prop-1-enyl]octa-1,3,5,7-tetraene
CID 143006430
2-but-2-enoyloxyethylphosphonic acid
CID 73432329
2-acetyloxyethyl acetate;buta-1,3-diene
CID 87510767
hex-5-enyl acetate
CID 537536
nonadec-18-enyl acetate
CID 87443633
pentadec-14-enyl acetate
CID 87443745
tetradeca-4,6,13-trienyl acetate
CID 162896966
11-acetyloxyundecyl acetate
CID 87784419
[(16E)-4-oxononadeca-16,18-dienyl] acetate
CID 155469080
4-buta-1,3-dien-2-yloxybutyl acetate
CID 89122366

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxypropylphosphonic acid;methanamine;(3Z,5E,7Z)-6-methyl-5-[(Z)-prop-1-enyl]nona-1,3,5,7-tetraene?
The IUPAC name of 3-acetyloxypropylphosphonic acid;methanamine;(3Z,5E,7Z)-6-methyl-5-[(Z)-prop-1-enyl]nona-1,3,5,7-tetraene (CID 145423658) is 3-acetyloxypropylphosphonic acid;methanamine;(3Z,5E,7Z)-6-methyl-5-[(Z)-prop-1-enyl]nona-1,3,5,7-tetraene.
What is the SMILES notation for 3-acetyloxypropylphosphonic acid;methanamine;(3Z,5E,7Z)-6-methyl-5-[(Z)-prop-1-enyl]nona-1,3,5,7-tetraene?
The canonical SMILES for 3-acetyloxypropylphosphonic acid;methanamine;(3Z,5E,7Z)-6-methyl-5-[(Z)-prop-1-enyl]nona-1,3,5,7-tetraene is C=C/C=C\C(\C=C/C)=C(C)\C=C/C.CC(=O)OCCCP(=O)(O)O.CN.
What is the InChIKey of 3-acetyloxypropylphosphonic acid;methanamine;(3Z,5E,7Z)-6-methyl-5-[(Z)-prop-1-enyl]nona-1,3,5,7-tetraene?
The InChIKey is ZQEBIJMUDSPSAF-QOQGUEPGSA-N. The full InChI is InChI=1S/C13H18.C5H11O5P.CH5N/c1-5-8-11-13(10-7-3)12(4)9-6-2;1-5(6)10-3-2-4-11(7,8)9;1-2/h5-11H,1H2,2-4H3;2-4H2,1H3,(H2,7,8,9);2H2,1H3/b9-6-,10-7-,11-8-,13-12+;;.
What are the key properties of 3-acetyloxypropylphosphonic acid;methanamine;(3Z,5E,7Z)-6-methyl-5-[(Z)-prop-1-enyl]nona-1,3,5,7-tetraene?
3-acetyloxypropylphosphonic acid;methanamine;(3Z,5E,7Z)-6-methyl-5-[(Z)-prop-1-enyl]nona-1,3,5,7-tetraene has a molecular weight of 387.46 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxypropylphosphonic acid;methanamine;(3Z,5E,7Z)-6-methyl-5-[(Z)-prop-1-enyl]nona-1,3,5,7-tetraene is sourced from PubChem (CID 145423658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).